tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

• ChemBase ID: 284561
• Molecular Formular: C17H20F3NO3
• Molecular Mass: 343.3408096
• Monoisotopic Mass: 343.13952817
• SMILES: C(=O)(N1CC(=O)C(c2c(C(F)(F)F)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1ccccc1C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H20F3NO3/c1-16(2,3)24-15(23)21-9-8-12(14(22)10-21)11-6-4-5-7-13(11)17(18,19)20/h4-7,12H,8-10H2,1-3H3
• InChIKey: MKIZXFQAHVTDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 3-oxo-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502214
• PubChem SID: 180670092
• PubChem CID: 54596054

CALCULATED PROPERTIES

• Acid pKa: 13.640164
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6795652
• LogD (pH = 7.4): 3.679565
• Log P: 3.6795652
• Molar Refractivity: 82.8627 cm^3
• Polarizability: 31.135561 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.08

Product Information

• Purity: 95%